[(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate

C13H15NO5S — CID 125434642

IUPAC[(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate
SMILESCC1(C)OC[C@H]([C@H](C#N)OS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C13H15NO5S/c1-13(2)17-9-12(18-13)11(8-14)19-20(15,16)10-6-4-3-5-7-10/h3-7,11-12H,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyGQVRSSHQUOZMTM-NWDGAFQWSA-N
MW297.33 g/mol
LogP1.44
Rot. Bonds4

About [(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate

[(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate (PubChem CID 125434642) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is [(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate.

Molecular Properties

Compound Name[(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate
PubChem CID125434642
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name[(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate
SMILESCC1(C)OC[C@H]([C@H](C#N)OS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C13H15NO5S/c1-13(2)17-9-12(18-13)11(8-14)19-20(15,16)10-6-4-3-5-7-10/h3-7,11-12H,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyGQVRSSHQUOZMTM-NWDGAFQWSA-N
XLogP1.44
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate with MolForge

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Related Compounds

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetic acid
CID 87094475
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid
CID 87094476
(1-cyano-2-methylpropyl) benzenesulfonate
CID 121218806
[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate
CID 5461830
methyl (3S,4R)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
CID 102122701
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-(1-phenylethyl)ethanamine
CID 72529243
[cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate
CID 155011024
(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid
CID 123663147
(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine
CID 11639918
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
[(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane
CID 11343164

Frequently Asked Questions

What is the IUPAC name of [(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate?
The IUPAC name of [(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate (CID 125434642) is [(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate.
What is the SMILES notation for [(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate?
The canonical SMILES for [(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate is CC1(C)OC[C@H]([C@H](C#N)OS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of [(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate?
The InChIKey is GQVRSSHQUOZMTM-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-13(2)17-9-12(18-13)11(8-14)19-20(15,16)10-6-4-3-5-7-10/h3-7,11-12H,9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of [(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate?
[(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate has a molecular weight of 297.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate is sourced from PubChem (CID 125434642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).